MMsINC Database Search


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MMsINC code: MMs02057451

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(Cc1n2CCCCCc2nn1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H18N4O/c1-2-9-15-19-20-16(21(15)11-3-1)12-22-14-8-4-6-13-7-5-10-18-17(13)14/h4-8,10H,1-3,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6799 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.73703	SlogP: 3.66447	Reactive groups: 0

Topological Properties
Globularity: 0.0875082	Sterimol/B1: 2.50507	Sterimol/B2: 3.44462	Sterimol/B3: 4.86538
Sterimol/B4: 7.33005	Sterimol/L: 14.8732

Surface and Volume Properties
Accessible surface: 534.877	Positive charged surface: 358.269	Negative charged surface: 171.073	Volume: 282.125
Hydrophobic surface: 459.474	Hydrophilic surface: 75.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.